[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C26H32BrN5O4 — CID 66786364

About [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66786364) has the molecular formula C26H32BrN5O4 and a molecular weight of 558.48 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 66786364
• Molecular Formula: C26H32BrN5O4
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.16
• IUPAC Name: [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)nc2ccncc21
• InChI: InChI=1S/C26H32BrN5O4/c1-36-13-3-12-32-23-16-28-10-9-22(23)30-25(32)19-4-2-11-31(17-19)24(33)15-21(29-26(34)35)14-18-5-7-20(27)8-6-18/h5-10,16,19,21,29H,2-4,11-15,17H2,1H3,(H,34,35)/t19-,21-/m1/s1
• InChIKey: OGLFXIGIMNEYOO-TZIWHRDSSA-N
• XLogP: 4.21
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66786364) is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)nc2ccncc21.

What is the InChIKey of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is OGLFXIGIMNEYOO-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H32BrN5O4/c1-36-13-3-12-32-23-16-28-10-9-22(23)30-25(32)19-4-2-11-31(17-19)24(33)15-21(29-26(34)35)14-18-5-7-20(27)8-6-18/h5-10,16,19,21,29H,2-4,11-15,17H2,1H3,(H,34,35)/t19-,21-/m1/s1.

What are the key properties of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 558.48 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[3-(3-methoxypropyl)imidazo[4,5-c]pyridin-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66786364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).